[2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium

C22H32N3O2+ — CID 8682843

IUPAC[2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium
SMILESCCNC(=O)C[NH+](CC)CC(=O)c1cc(C)n([C@@H](C)c2ccccc2)c1C
InChIInChI=1S/C22H31N3O2/c1-6-23-22(27)15-24(7-2)14-21(26)20-13-16(3)25(18(20)5)17(4)19-11-9-8-10-12-19/h8-13,17H,6-7,14-15H2,1-5H3,(H,23,27)/p+1/t17-/m0/s1
InChIKeyVTGFNWCXTXCIHV-KRWDZBQOSA-O
MW370.52 g/mol
LogP1.94
Rot. Bonds9

About [2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium

[2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium (PubChem CID 8682843) has the molecular formula C22H32N3O2+ and a molecular weight of 370.52 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium
PubChem CID8682843
Molecular FormulaC22H32N3O2+
Molecular Weight370.52 g/mol
Exact Mass370.25
IUPAC Name[2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium
SMILESCCNC(=O)C[NH+](CC)CC(=O)c1cc(C)n([C@@H](C)c2ccccc2)c1C
InChIInChI=1S/C22H31N3O2/c1-6-23-22(27)15-24(7-2)14-21(26)20-13-16(3)25(18(20)5)17(4)19-11-9-8-10-12-19/h8-13,17H,6-7,14-15H2,1-5H3,(H,23,27)/p+1/t17-/m0/s1
InChIKeyVTGFNWCXTXCIHV-KRWDZBQOSA-O
XLogP1.94
TPSA55.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(cyclopropylamino)-2-oxoethyl]-[2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]-methylazanium
CID 8909645
[2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9124326
N-(2-amino-2-phenylethyl)-2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carboxamide
CID 119528404
N-tert-butyl-2-[[2-[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]-methylamino]acetamide
CID 8767630
ethyl-[2-(ethylamino)-2-oxoethyl]-[2-oxo-2-[2-[[(1R)-1-phenylethyl]carbamoyl]anilino]ethyl]azanium
CID 9433318
1-[2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]-3-methylimidazolidine-2,4,5-trione
CID 7756679
[2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl] furan-2-carboxylate
CID 7813839
ethyl 4-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]butanoate
CID 78852531
ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]azanium
CID 7988270
[2-[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 8791694
1-[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 43033449
propan-2-yl 3-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]propanoate
CID 78852657

Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium?
The IUPAC name of [2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium (CID 8682843) is [2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium.
What is the SMILES notation for [2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium?
The canonical SMILES for [2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium is CCNC(=O)C[NH+](CC)CC(=O)c1cc(C)n([C@@H](C)c2ccccc2)c1C.
What is the InChIKey of [2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium?
The InChIKey is VTGFNWCXTXCIHV-KRWDZBQOSA-O. The full InChI is InChI=1S/C22H31N3O2/c1-6-23-22(27)15-24(7-2)14-21(26)20-13-16(3)25(18(20)5)17(4)19-11-9-8-10-12-19/h8-13,17H,6-7,14-15H2,1-5H3,(H,23,27)/p+1/t17-/m0/s1.
What are the key properties of [2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium?
[2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium has a molecular weight of 370.52 g/mol, XLogP of 1.94, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium is sourced from PubChem (CID 8682843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).